| Pubchem ID | 444539 |
|---|---|
| CAS | 621-82-9 |
| IUPAC name | (E)-3-phenylprop-2-enoic acid |
| Synonyms | 2-Butenedioic acid|trans-Butenedioic acid|Allomaleic acid|Boletic acid|(2E)-but-2-enedioic acid|fumarate|Lichenic acid|Tumaric acid|But-2-enedioic acid|trans-2-Butenedioic acid |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C(C=C1)C=CC(=O)O |
| InCheykey | InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 148.161 | 1 | 2 | 2 | 37.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |